N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-[(phenylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 720546
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)oc(cc1)CSc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H25NO4S/c23-20(22-16-8-11-25-21(14-16)9-12-24-13-10-21)19-7-6-17(26-19)15-27-18-4-2-1-3-5-18/h1-7,16H,8-15H2,(H,22,23)
• InChIKey: FFVPUXSQAYAVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-[(phenylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-[(phenylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-[(phenylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.038861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9669557
• LogD (pH = 7.4): 1.9669555
• Log P: 1.9669557
• 摩尔折射率: 106.7168 cm^3
• 极化性: 41.024055 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.13
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5